Publications

Publications

Journal Article (5)

  1. 1.
    Journal Article
    Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)
  2. 2.
    Journal Article
    Lencer, D.; Salinga, M.; Grabowski, B.; Hickel, T.; Neugebauer, J.: A map for phase-change materials. Nature Materials 7, pp. 972 - 977 (2008)
  3. 3.
    Journal Article
    Körmann, F.; Kienert, J.; Schwieger, S.; Nolting, W.: Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 65, pp. 499 - 504 (2008)
  4. 4.
    Journal Article
    Körmann, F.; Dick, A.; Grabowski, B.; Hallstedt, B.; Hickel, T.; Neugebauer, J.: Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 78, 033102 (2008)
  5. 5.
    Journal Article
    Ismer, L.; Ireta, J.; Neugebauer, J.: First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 112, pp. 4109 - 4112 (2008)

Conference Paper (2)

  1. 6.
    Conference Paper
    Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, June 12, 2007 - June 14, 2007. Journal of Physics-Condensed Matter (6), (2008)
  2. 7.
    Conference Paper
    Hickel, T.; Uijttewaal, M.; Grabowski, B.; Neugebauer, J.: Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa. MRS Fall Meeting 2007, Boston, MA, USA, November 26, 2007 - November 30, 2007. Magnetic Shape Memory Alloys, (2008)

Talk (30)

  1. 8.
    Talk
    Hickel, T.; Neugebauer, J.: Ab-initio simulation of hydrogen in metals. ICAMS Seminar, ICAMS Bochum, Germany (2008)
  2. 9.
    Talk
    Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Understanding the phase transformations of the Ni2MnGa shape memory system. (2008)
  3. 10.
    Talk
    Marquardt, O.; Hickel, T.; Neugebauer, J.: Modeling of electronic and optical properties of GaN/AlN quantum dots by using the k.p-method. Bremen DFG Forschergruppe: Workshop in Riezlern, Riezlern, Austria (2008)
  4. 11.
    Talk
    Dick, A.; Hickel, T.; Neugebauer, J.: First Principles Predictions of Mechanical Properties of FeMn-Alloys. Workshop des SFB761, Beilngries, Germany (2008)
  5. 12.
    Talk
    Dick, A.; Hickel, T.; Neugebauer, J.: First Principles Calculation of Stacking Fault Energies of FeMn-Alloys. Materials Science and Engineering (MSE08), Nürnberg, Germany (2008)
  6. 13.
    Talk
    Hickel, T.; Grabowski, B.; Körmann, F.; Uijttewaal, M.; Dick, A.; Neugebauer, J.: First principles determination of thermodynamic properties of metals. Materials Science and Engineering (MSE08), Nürnberg, Germany (2008)
  7. 14.
    Talk
    Aydin, U.; Ismer, L.; Hickel, T.: Ab initio study of trends in the thermodynamic and kinetic properties of H in 3d transition metals. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  8. 15.
    Talk
    Dick, A.; Hickel, T.; Neugebauer, J.: First Principles Predictions of Mechanical Properties of FeMn-Alloys. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  9. 16.
    Talk
    Ismer, L.; Ireta, J.; Neugebauer, J.: First principles study of vibrational and thermodynamic properties of the secondary structure of proteins. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  10. 17.
    Talk
    Körmann, F.; Dick, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: The free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  11. 18.
    Talk
    Marquardt, O.; Hickel, T.; Neugebauer, J.: Effect of strain and polarization on the electronic properties of 2-, 1- and 0-dimensional semiconductor nanostructures. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  12. 19.
    Talk
    Uijttewaal, M.; Hickel, T.; Neugebauer, J.: Phase transformations of Ni2MnGa shape memory alloy from first principles: The (pre-)martensitic transition by phonons and magnons, Soft mode phase transformation by phonon couplings. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
  13. 20.
    Talk
    Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: An efficient thermodynamic integration scheme. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
 
Go to Editor View
loading content